5H7E | | CRYSTAL STRUCTURE OF NATIVE DRCPDASE | | Descriptor: | RNA 2',3'-cyclic phosphodiesterase, GLYCEROL, SULFATE ION | | Authors: | Han, W., Hua, Y., Zhao, Y. | | Deposit date: | 2016-11-18 | | Release date: | 2017-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of the RNA 2',3'-cyclic phosphodiesterase from Deinococcus radiodurans
Acta Crystallogr F Struct Biol Commun, 73, 2017
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5H7F | |
5FI4 | | DISCOVERY OF IMIDAZO[1,2-A]-PYRIDINE INHIBITORS OF PAN-PI3 KINASES THAT ARE EFFICACIOUS IN A MOUSE XENOGRAFT MODEL | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, GLYCEROL, ... | | Authors: | Elling, R.A., Knapp, M.S., Han, W., Daniel, L.M., Xy, Y., Burger, M.T., Ni, Z., Smith, A., Lan, J., Williams, T., Verhagen, J., Huh, K., Merritt, H., Chan, J., Kaufman, S., Voliva, C.F., Pecchi, S. | | Deposit date: | 2015-12-22 | | Release date: | 2016-02-03 | | Last modified: | 2016-07-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model.
Bioorg.Med.Chem.Lett., 26, 2016
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5ZOD | | CRYSTAL STRUCTURE OF HFEN1 IN APO FORM | | Descriptor: | Flap endonuclease 1, MAGNESIUM ION, POTASSIUM ION | | Authors: | Han, W., Hua, Y., Zhao, Y. | | Deposit date: | 2018-04-13 | | Release date: | 2019-01-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis of 5' flap recognition and protein-protein interactions of human flap endonuclease 1.
Nucleic Acids Res., 46, 2018
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5ZOE | | CRYSTAL STRUCTURE OF D181A HFEN1 IN COMPLEX WITH DNA | | Descriptor: | Flap endonuclease 1, DNA (5'-D(*CP*CP*TP*CP*TP*GP*CP*CP*TP*CP*AP*AP*GP*AP*CP*GP*GP*G)-3'), DNA (5'-D(*GP*CP*CP*CP*GP*TP*CP*C)-3'), ... | | Authors: | Han, W., Hua, Y., Zhao, Y. | | Deposit date: | 2018-04-13 | | Release date: | 2019-01-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural basis of 5' flap recognition and protein-protein interactions of human flap endonuclease 1.
Nucleic Acids Res., 46, 2018
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5ZOF | | CRYSTAL STRUCTURE OF D181A/R192F HFEN1 IN COMPLEX WITH DNA | | Descriptor: | Flap endonuclease 1, DNA (5'-D(*CP*CP*TP*CP*TP*GP*CP*CP*TP*CP*AP*AP*GP*AP*CP*GP*GP*G)-3'), DNA (5'-D(*GP*CP*CP*CP*GP*TP*CP*C)-3'), ... | | Authors: | Han, W., Hua, Y., Zhao, Y. | | Deposit date: | 2018-04-13 | | Release date: | 2019-01-30 | | Method: | X-RAY DIFFRACTION (2.249 Å) | | Cite: | Structural basis of 5' flap recognition and protein-protein interactions of human flap endonuclease 1.
Nucleic Acids Res., 46, 2018
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5ZOG | | CRYSTAL STRUCTURE OF R192F HFEN1 IN COMPLEX WITH DNA | | Descriptor: | Flap endonuclease 1, DNA (5'-D(*CP*CP*CP*GP*TP*CP*C)-3'), DNA (5'-D(P*TP*CP*CP*TP*CP*TP*GP*CP*CP*TP*CP*AP*AP*GP*AP*CP*GP*GP*G)-3'), ... | | Authors: | Han, W., Hua, Y., Zhao, Y. | | Deposit date: | 2018-04-13 | | Release date: | 2019-01-30 | | Method: | X-RAY DIFFRACTION (2.299 Å) | | Cite: | Structural basis of 5' flap recognition and protein-protein interactions of human flap endonuclease 1.
Nucleic Acids Res., 46, 2018
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4OLK | | THE CHAP DOMAIN OF LYSGH15 | | Descriptor: | Endolysin, CALCIUM ION, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL | | Authors: | Gu, J., Ouyang, S., Liu, Z.J., Han, W. | | Deposit date: | 2014-01-24 | | Release date: | 2014-05-28 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (2.694 Å) | | Cite: | Structural and biochemical characterization reveals LysGH15 as an unprecedented "EF-hand-like" calcium-binding phage lysin.
Plos Pathog., 10, 2014
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4OLS | | THE AMIDASE-2 DOMAIN OF LYSGH15 | | Descriptor: | Endolysin, ZINC ION, MAGNESIUM ION, ... | | Authors: | Gu, J., Ouyang, S., Liu, Z.J., Han, W. | | Deposit date: | 2014-01-24 | | Release date: | 2014-06-04 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structural and biochemical characterization reveals LysGH15 as an unprecedented "EF-hand-like" calcium-binding phage lysin.
Plos Pathog., 10, 2014
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2AMS | | STRUCUTRE OF THE OXIDIZED HIPIP FROM THERMOCHROMATIUM TEPIDUM AT 1.4 ANGSTROM RESOLUTION | | Descriptor: | High potential iron-sulfur protein, SULFATE ION, IRON/SULFUR CLUSTER, ... | | Authors: | Hunsicker-Wang, L.M., Han, W., Stout, C.D., Noodleman, L., Fee, J.A. | | Deposit date: | 2005-08-10 | | Release date: | 2006-08-15 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Geometric factors determine, in part, the electronic state of the 4Fe-4S cluster of Hipip from thermochromtium tepidum: a geomteric, crystallographic, and theoretical study.
To be Published
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4URD | | CRYO-EM MAP OF TRIGGER FACTOR BOUND TO A TRANSLATING RIBOSOME | | Descriptor: | TRIGGER FACTOR | | Authors: | Deeng, J., Chan, K.Y., van der Sluis, E., Bischoff, L., Berninghausen, O., Han, W., Gumbart, J., Schulten, K., Beatrix, B., Beckmann, R. | | Deposit date: | 2014-06-27 | | Release date: | 2016-01-13 | | Last modified: | 2018-10-03 | | Method: | ELECTRON MICROSCOPY (7.7 Å) | | Cite: | Dynamic Behavior of Trigger Factor on the Ribosome.
J.Mol.Biol., 428, 2016
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6C0S | |
2MK5 | | SOLUTION STRUCTURE OF A PROTEIN DOMAIN | | Descriptor: | Endolysin | | Authors: | Feng, Y., Gu, J. | | Deposit date: | 2014-01-24 | | Release date: | 2014-05-28 | | Last modified: | 2019-12-18 | | Method: | SOLUTION NMR | | Cite: | Structural and biochemical characterization reveals LysGH15 as an unprecedented "EF-hand-like" calcium-binding phage lysin.
Plos Pathog., 10, 2014
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5EXL | |
5EXM | |
5EXN | | FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR METHYL ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-CHLORANYL-2-(1,2,3,4-TETRAZOL-1-YL)PHENYL]PROP-2-ENOYL]AMINO]-2-PHENYL-ETHYL]PYRIDIN-4-YL]PHENYL]CARBAMATE | | Descriptor: | Coagulation factor XIa light chain, N-ACETYL-D-GLUCOSAMINE, methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | | Authors: | Sheriff, S. | | Deposit date: | 2015-11-23 | | Release date: | 2016-04-13 | | Last modified: | 2016-04-27 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
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5QQO | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL [(5E,8S)-8-[(6R)-6-(3-CHLOROPHENYL)-2-OXO-1,3-OXAZINAN-3-YL]-2-OXO-1,3,4,7,8,10-HEXAHYDRO-2H-12,9-(AZENO)-1,10-BENZODIAZACYCLOTETRADECIN-15-YL]CARBAMATE | | Descriptor: | Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-18 | | Last modified: | 2019-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
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5QQP | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL [(5E,8S)-8-[(4S)-4-(3-CHLOROPHENYL)-2-OXOPIPERIDIN-1-YL]-2-OXO-1,3,4,7,8,10-HEXAHYDRO-2H-12,9-(AZENO)-1,10-BENZODIAZACYCLOTETRADECIN-15-YL]CARBAMATE | | Descriptor: | Coagulation factor XI, methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-18 | | Last modified: | 2019-10-23 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
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5E2O | |
5E2P | |
5TKS | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | | Descriptor: | Coagulation factor XI, ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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5TKT | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE | | Descriptor: | Factor XIa (Light Chain), METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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5TKU | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | | Descriptor: | Factor XIa (Light Chain), METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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5QTT | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL [(3R,7S)-7-{[5-AMINO-1-(3-CHLORO-2-FLUOROPHENYL)-1H-PYRAZOLE-4-CARBONYL]AMINO}-3-METHYL-2-OXO-2,3,4,5,6,7-HEXAHYDRO-1H-12,8-(METHENO)-1,9-BENZODIAZACYCLOTETRADECIN-15-YL]CARBAMATE | | Descriptor: | Coagulation factor XI, methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-10-16 | | Release date: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 2019
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5QTU | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL [(3R,7S)-7-{[1-(3-CHLORO-2-FLUOROPHENYL)-5-METHYL-1H-IMIDAZOLE-4-CARBONYL]AMINO}-3-METHYL-2-OXO-2,3,4,5,6,7-HEXAHYDRO-1H-12,8-(METHENO)-1,9-BENZODIAZACYCLOTETRADECIN-15-YL]CARBAMATE | | Descriptor: | Coagulation factor XI, methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-10-16 | | Release date: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 2019
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